#molecule file to be imported using 'molecule' command.
#can be used with both metal and real units.

 2 atoms
 1 bonds

  Coords

 1 1.0 2.098 1.0  # ID x y z
 2 1.0 1.0 1.0
 
 
 Types

 1 1
 2 1

Bonds

1 1 1 2

Special Bond Counts

1 1 0 0
2 1 0 0

Special Bonds

1 2
2 1

Shake Flags

1 2
2 2

Shake Atoms

1 1 2
2 1 2

Shake Bond Types 

1 1
2 1